5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

C17H19ClN6 — CID 53380681

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(Cl)ccc3nc(N3CCN4CCCC4C3)n2n1
InChIInChI=1S/C17H19ClN6/c1-11-19-16-14-9-12(18)4-5-15(14)20-17(24(16)21-11)23-8-7-22-6-2-3-13(22)10-23/h4-5,9,13H,2-3,6-8,10H2,1H3
InChIKeyQOPPPLLAMISINM-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.52
Rot. Bonds1

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 53380681) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID53380681
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(Cl)ccc3nc(N3CCN4CCCC4C3)n2n1
InChIInChI=1S/C17H19ClN6/c1-11-19-16-14-9-12(18)4-5-15(14)20-17(24(16)21-11)23-8-7-22-6-2-3-13(22)10-23/h4-5,9,13H,2-3,6-8,10H2,1H3
InChIKeyQOPPPLLAMISINM-UHFFFAOYSA-N
XLogP2.52
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 53380681) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3cc(Cl)ccc3nc(N3CCN4CCCC4C3)n2n1.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is QOPPPLLAMISINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-11-19-16-14-9-12(18)4-5-15(14)20-17(24(16)21-11)23-8-7-22-6-2-3-13(22)10-23/h4-5,9,13H,2-3,6-8,10H2,1H3.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 342.83 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 53380681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).